(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol

C24H40O6 — CID 143782707

IUPAC(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol
SMILESCC.CCCCCCCCC/C(C=O)=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O.CO
InChIInChI=1S/C21H30O5.C2H6.CH4O/c1-5-6-7-8-9-10-11-12-16(14-22)13-17-15(2)18(23)20(25-3)21(26-4)19(17)24;2*1-2/h13-14H,5-12H2,1-4H3;1-2H3;2H,1H3/b16-13+;;
InChIKeyALIOXKUDPNRGMM-YNHPUKFJSA-N
MW424.58 g/mol
LogP4.86
Rot. Bonds12

About (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol

(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol (PubChem CID 143782707) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol.

Molecular Properties

Compound Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol
PubChem CID143782707
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol
SMILESCC.CCCCCCCCC/C(C=O)=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O.CO
InChIInChI=1S/C21H30O5.C2H6.CH4O/c1-5-6-7-8-9-10-11-12-16(14-22)13-17-15(2)18(23)20(25-3)21(26-4)19(17)24;2*1-2/h13-14H,5-12H2,1-4H3;1-2H3;2H,1H3/b16-13+;;
InChIKeyALIOXKUDPNRGMM-YNHPUKFJSA-N
XLogP4.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
CID 68774350
(2E)-2-[(2-methylphenyl)methylidene]nonanal
CID 118666956
(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid
CID 169019327
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129
2-octadecyldocos-2-enal
CID 54072385
2-hexylidenenonanal
CID 54074680
2-pentylideneoctanal
CID 57053473
(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one
CID 174895321
(Z)-2-decyl-3-deuteriotetradec-2-enal
CID 102241352
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol?
The IUPAC name of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol (CID 143782707) is (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol.
What is the SMILES notation for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol?
The canonical SMILES for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol is CC.CCCCCCCCC/C(C=O)=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O.CO.
What is the InChIKey of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol?
The InChIKey is ALIOXKUDPNRGMM-YNHPUKFJSA-N. The full InChI is InChI=1S/C21H30O5.C2H6.CH4O/c1-5-6-7-8-9-10-11-12-16(14-22)13-17-15(2)18(23)20(25-3)21(26-4)19(17)24;2*1-2/h13-14H,5-12H2,1-4H3;1-2H3;2H,1H3/b16-13+;;.
What are the key properties of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol?
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol has a molecular weight of 424.58 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol is sourced from PubChem (CID 143782707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).